2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one

C29H32N4O4S2 — CID 159018288

IUPAC2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3ccc4cc(NCCCN5CCCC5)ccc4c3=O)nc2)s1
InChIInChI=1S/C29H32N4O4S2/c1-21-5-10-28(38-21)39(36,37)20-25(34)17-22-6-9-27(31-19-22)33-16-11-23-18-24(7-8-26(23)29(33)35)30-12-4-15-32-13-2-3-14-32/h5-11,16,18-19,30H,2-4,12-15,17,20H2,1H3
InChIKeyVEFDCMFMBVTTNZ-UHFFFAOYSA-N
MW564.73 g/mol
LogP4.24
Rot. Bonds11

About 2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one

2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one (PubChem CID 159018288) has the molecular formula C29H32N4O4S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one.

Molecular Properties

Compound Name2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one
PubChem CID159018288
Molecular FormulaC29H32N4O4S2
Molecular Weight564.73 g/mol
Exact Mass564.19
IUPAC Name2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3ccc4cc(NCCCN5CCCC5)ccc4c3=O)nc2)s1
InChIInChI=1S/C29H32N4O4S2/c1-21-5-10-28(38-21)39(36,37)20-25(34)17-22-6-9-27(31-19-22)33-16-11-23-18-24(7-8-26(23)29(33)35)30-12-4-15-32-13-2-3-14-32/h5-11,16,18-19,30H,2-4,12-15,17,20H2,1H3
InChIKeyVEFDCMFMBVTTNZ-UHFFFAOYSA-N
XLogP4.24
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(cyclopropylmethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-[2-(dimethylamino)ethylamino]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)isoquinolin-1-one
CID 159527562
3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one
CID 158278954
3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione
CID 159397732
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione
CID 157416669
2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
CID 159078403
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
CID 20799673
2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
CID 159442001
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
CID 20799930
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
CID 20799929
2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one
CID 20799455
6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 70956609
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 20799951

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one?
The IUPAC name of 2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one (CID 159018288) is 2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one.
What is the SMILES notation for 2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one?
The canonical SMILES for 2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one is Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3ccc4cc(NCCCN5CCCC5)ccc4c3=O)nc2)s1.
What is the InChIKey of 2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one?
The InChIKey is VEFDCMFMBVTTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S2/c1-21-5-10-28(38-21)39(36,37)20-25(34)17-22-6-9-27(31-19-22)33-16-11-23-18-24(7-8-26(23)29(33)35)30-12-4-15-32-13-2-3-14-32/h5-11,16,18-19,30H,2-4,12-15,17,20H2,1H3.
What are the key properties of 2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one?
2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one has a molecular weight of 564.73 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one is sourced from PubChem (CID 159018288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).